3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide

C11H8Br2ClFN2O2S2 — CID 103077587

IUPAC3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide
SMILESNc1c(F)c(S(=O)(=O)NCc2sccc2Br)cc(Cl)c1Br
InChIInChI=1S/C11H8Br2ClFN2O2S2/c12-5-1-2-20-7(5)4-17-21(18,19)8-3-6(14)9(13)11(16)10(8)15/h1-3,17H,4,16H2
InChIKeyNWFBZMCQXROJDC-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.13
Rot. Bonds4

About 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide

3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide (PubChem CID 103077587) has the molecular formula C11H8Br2ClFN2O2S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide
PubChem CID103077587
Molecular FormulaC11H8Br2ClFN2O2S2
Molecular Weight478.59 g/mol
Exact Mass475.81
IUPAC Name3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide
SMILESNc1c(F)c(S(=O)(=O)NCc2sccc2Br)cc(Cl)c1Br
InChIInChI=1S/C11H8Br2ClFN2O2S2/c12-5-1-2-20-7(5)4-17-21(18,19)8-3-6(14)9(13)11(16)10(8)15/h1-3,17H,4,16H2
InChIKeyNWFBZMCQXROJDC-UHFFFAOYSA-N
XLogP4.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-fluoro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 43257670
5-amino-3-chloro-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43258948
5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 61107890
5-amino-N-[(5-bromothiophen-2-yl)methyl]-3-chloro-2-fluorobenzenesulfonamide
CID 61126366
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-chloro-4-fluorobenzenesulfonamide
CID 64300660
5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluorobenzenesulfonamide
CID 64301088
5-amino-3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 65519965
5-amino-2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 65648860
5-amino-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-fluorobenzenesulfonamide
CID 80476872
5-amino-N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-fluorobenzenesulfonamide
CID 80476977
3-amino-5-chloro-2-fluoro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 103050268
3-amino-5-chloro-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 103050499

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide (CID 103077587) is 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide is Nc1c(F)c(S(=O)(=O)NCc2sccc2Br)cc(Cl)c1Br.
What is the InChIKey of 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide?
The InChIKey is NWFBZMCQXROJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2ClFN2O2S2/c12-5-1-2-20-7(5)4-17-21(18,19)8-3-6(14)9(13)11(16)10(8)15/h1-3,17H,4,16H2.
What are the key properties of 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide?
3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide has a molecular weight of 478.59 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103077587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).